#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:46:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346485.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4346485
loop_
_publ_author_name
'Mäkelä, Toni'
'Kalenius, Elina'
'Rissanen, Kari'
_publ_section_title
;
 Cooperatively enhanced ion pair binding with a hybrid receptor.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9154
_journal_page_last               9165
_journal_paper_doi               10.1021/acs.inorgchem.5b01577
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C60 H68 K2 N12 O24, 3(C H4 O), 2(Cl)'
_chemical_formula_sum            'C63 H80 Cl2 K2 N12 O27'
_chemical_formula_weight         1586.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-06
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.7482(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.01363(16)
_cell_length_b                   24.43893(19)
_cell_length_c                   20.8333(2)
_cell_measurement_reflns_used    13538
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.2740
_cell_measurement_theta_min      3.5880
_cell_volume                     7238.50(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.7426  -57.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega -130.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  178.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   89.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   62.00  151.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  148.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 57
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0801960000
_diffrn_orient_matrix_UB_12      -0.0218846000
_diffrn_orient_matrix_UB_13      0.0611369000
_diffrn_orient_matrix_UB_21      0.0243301000
_diffrn_orient_matrix_UB_22      0.0589376000
_diffrn_orient_matrix_UB_23      0.0260083000
_diffrn_orient_matrix_UB_31      -0.0686803000
_diffrn_orient_matrix_UB_32      -0.0047037000
_diffrn_orient_matrix_UB_33      0.0410219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25335
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.743
_diffrn_reflns_theta_min         3.597
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_recrystallization_method
'Diffusion of diethyl ether into methanol solution'
_exptl_crystal_size_max          0.2836
_exptl_crystal_size_mid          0.2126
_exptl_crystal_size_min          0.1057
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         12732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+4.2756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11259
_reflns_number_total             12732
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01577_si_005.cif
_cod_data_source_block           R1-KCl
_cod_database_code               4346485
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C30 H34 N6 O12 K1 Cl1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O9B(0.85) O9C(0.15) O11B(0.85) O11C(0.15) H24C(0.85) H24D(0.85)
 H24E(0.15) H24F(0.15) H25C(0.85) H25D(0.85) H25E(0.15) H25F(0.15) H28C(0.85)
 H28D(0.85) H28E(0.15) H28F(0.15) C29B(0.85) H29C(0.85) H29D(0.85) C29C(0.15)
 H29E(0.15) H29F(0.15) H30C(0.85) H30D(0.85) H30E(0.15) H30F(0.15)
3.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D), C24B(H24E,H24F),
 C25A(H25A,H25B), C25B(H25C,H25D), C25B(H25E,H25F), C26A(H26A,H26B), C26B(H26C,
 H26D), C27A(H27A,H27B), C27B(H27C,H27D), C28A(H28A,H28B), C28B(H28C,H28D),
 C28B(H28E,H28F), C29A(H29A,H29B), C29B(H29C,H29D), C29C(H29E,H29F), C30A(H30A,
 H30B), C30B(H30C,H30D), C30B(H30E,H30F)
3.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N2A(H2A), N2B(H2B), N3A(H3A), N3B(H3B), N4A(H4A),
 N4B(H4B), C3A(H3AA), C3B(H3BA), C4A(H4AA), C4B(H4BA), C6A(H6A), C6B(H6B),
 C7A(H7A), C7B(H7B), C10A(H10A), C14B(H14B), C11A(H11A), C13B(H13B), C13A(H13A),
  C11B(H11B), C14A(H14A), C10B(H10B), C17A(H17A), C17B(H17B), C20A(H20A),
 C20B(H20B)
3.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O13(H13), O14(H14), O15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.06339(3) 0.88273(2) 0.25549(2) 0.02620(10) Uani 1 1 d . . . .
K2 K 0.35567(3) 0.88510(2) 0.72112(3) 0.03470(12) Uani 1 1 d . . . .
O1A O 0.89800(12) 0.60228(6) 0.35216(8) 0.0385(4) Uani 1 1 d . . . .
O1B O 0.74271(10) 0.86252(6) 0.57417(8) 0.0304(3) Uani 1 1 d . . . .
O2A O 0.67641(10) 0.83183(6) 0.39590(8) 0.0323(3) Uani 1 1 d . . . .
O2B O 0.56842(11) 0.62394(6) 0.62974(7) 0.0321(3) Uani 1 1 d . . . .
O3A O 0.92524(17) 0.32637(8) 0.42060(13) 0.0675(6) Uani 1 1 d . . . .
O3B O 1.06827(13) 0.96609(7) 0.43790(9) 0.0441(4) Uani 1 1 d . . . .
O4A O 0.89629(17) 0.32828(8) 0.51593(11) 0.0655(6) Uani 1 1 d . . . .
O4B O 1.09385(13) 0.89112(7) 0.39183(8) 0.0427(4) Uani 1 1 d . . . .
O5A O 0.23372(14) 0.82551(10) 0.49299(11) 0.0631(6) Uani 1 1 d . . . .
O5B O 0.66736(15) 0.34787(7) 0.50410(9) 0.0517(5) Uani 1 1 d . . . .
O6A O 0.3262(2) 0.89321(9) 0.53730(16) 0.0868(9) Uani 1 1 d . . . .
O6B O 0.73176(15) 0.35684(7) 0.61207(9) 0.0518(5) Uani 1 1 d . . . .
O7A O 1.02507(9) 0.77682(6) 0.29334(7) 0.0264(3) Uani 1 1 d . . . .
O7B O 0.52486(10) 0.86620(5) 0.70269(7) 0.0264(3) Uani 1 1 d . . . .
O8A O 1.21301(9) 0.81207(6) 0.30644(7) 0.0263(3) Uani 1 1 d . . . .
O8B O 0.48405(10) 0.96575(6) 0.75551(7) 0.0304(3) Uani 1 1 d . . . .
O9A O 1.23866(11) 0.92050(6) 0.28831(8) 0.0380(4) Uani 1 1 d . . . .
O9B O 0.31264(16) 0.98794(9) 0.66152(11) 0.0358(5) Uani 0.85 1 d . P A 1
O9C O 0.2967(8) 1.0019(5) 0.6924(8) 0.048(3) Uani 0.15 1 d . P A 2
O10A O 1.10214(12) 0.99657(6) 0.25997(8) 0.0382(4) Uani 1 1 d . . . .
O10B O 0.17214(11) 0.91462(7) 0.67415(8) 0.0385(4) Uani 1 1 d . . . .
O11A O 0.91591(12) 0.95624(6) 0.24163(8) 0.0382(4) Uani 1 1 d . . . .
O11B O 0.22909(12) 0.80102(8) 0.69661(11) 0.0289(4) Uani 0.85 1 d . P A 1
O11C O 0.2067(7) 0.8145(5) 0.6537(6) 0.030(2) Uani 0.15 1 d . P A 2
O12A O 0.88666(10) 0.84654(6) 0.25663(8) 0.0336(3) Uani 1 1 d . . . .
O12B O 0.38906(10) 0.79445(6) 0.65693(8) 0.0311(3) Uani 1 1 d . . . .
N1A N 0.85637(12) 0.66830(7) 0.41430(9) 0.0268(4) Uani 1 1 d . . . .
H1A H 0.8399 0.6745 0.4495 0.032 Uiso 1 1 calc R . . .
N1B N 0.71391(12) 0.77153(7) 0.58512(8) 0.0266(3) Uani 1 1 d . . . .
H1B H 0.7340 0.7391 0.5817 0.032 Uiso 1 1 calc R . . .
N2A N 0.86422(12) 0.57949(7) 0.44861(9) 0.0284(4) Uani 1 1 d . . . .
H2A H 0.8483 0.5933 0.4813 0.034 Uiso 1 1 calc R . . .
N2B N 0.83741(12) 0.79716(7) 0.55079(9) 0.0269(4) Uani 1 1 d . . . .
H2B H 0.8517 0.7630 0.5564 0.032 Uiso 1 1 calc R . . .
N3A N 0.71090(12) 0.74320(7) 0.37624(9) 0.0285(4) Uani 1 1 d . . . .
H3A H 0.6944 0.7098 0.3790 0.034 Uiso 1 1 calc R . . .
N3B N 0.58116(12) 0.68782(6) 0.55339(8) 0.0246(3) Uani 1 1 d . . . .
H3B H 0.5907 0.6929 0.5153 0.030 Uiso 1 1 calc R . . .
N4A N 0.57643(12) 0.76157(7) 0.39997(9) 0.0286(4) Uani 1 1 d . . . .
H4A H 0.5658 0.7276 0.3895 0.034 Uiso 1 1 calc R . . .
N4B N 0.59194(12) 0.59754(7) 0.53058(8) 0.0249(3) Uani 1 1 d . . . .
H4B H 0.5860 0.6096 0.4906 0.030 Uiso 1 1 calc R . . .
N5A N 0.90739(15) 0.35095(8) 0.46603(12) 0.0459(5) Uani 1 1 d . . . .
N5B N 1.05890(13) 0.91637(8) 0.42865(9) 0.0319(4) Uani 1 1 d . . . .
N6B N 0.68652(14) 0.37505(7) 0.55638(10) 0.0368(4) Uani 1 1 d . . . .
N59 N 0.30764(17) 0.85132(9) 0.50345(13) 0.0524(6) Uani 1 1 d . . . .
C1A C 0.87466(14) 0.61574(8) 0.40109(11) 0.0271(4) Uani 1 1 d . . . .
C1B C 0.76242(14) 0.81442(8) 0.57025(10) 0.0251(4) Uani 1 1 d . . . .
C2A C 0.87639(14) 0.52287(8) 0.45003(11) 0.0286(4) Uani 1 1 d . . . .
C2B C 0.89264(14) 0.82924(8) 0.52286(10) 0.0250(4) Uani 1 1 d . . . .
C3A C 0.90484(15) 0.49356(8) 0.40224(11) 0.0319(4) Uani 1 1 d . . . .
H3AA H 0.9168 0.5118 0.3667 0.038 Uiso 1 1 calc R . . .
C3B C 0.88579(15) 0.88633(8) 0.51728(11) 0.0298(4) Uani 1 1 d . . . .
H3BA H 0.8436 0.9052 0.5334 0.036 Uiso 1 1 calc R . . .
C4A C 0.91513(15) 0.43731(9) 0.40795(12) 0.0360(5) Uani 1 1 d . . . .
H4AA H 0.9339 0.4176 0.3763 0.043 Uiso 1 1 calc R . . .
C4B C 0.94218(15) 0.91447(8) 0.48759(11) 0.0302(4) Uani 1 1 d . . . .
H4BA H 0.9391 0.9524 0.4846 0.036 Uiso 1 1 calc R . . .
C5A C 0.89721(15) 0.41061(9) 0.46105(12) 0.0358(5) Uani 1 1 d . . . .
C5B C 1.00311(14) 0.88605(8) 0.46242(10) 0.0276(4) Uani 1 1 d . . . .
C6A C 0.87055(16) 0.43879(9) 0.50939(13) 0.0386(5) Uani 1 1 d . . . .
H6A H 0.8599 0.4202 0.5452 0.046 Uiso 1 1 calc R . . .
C6B C 1.01241(14) 0.82973(9) 0.46833(10) 0.0282(4) Uani 1 1 d . . . .
H6B H 1.0543 0.8112 0.4515 0.034 Uiso 1 1 calc R . . .
C7A C 0.85988(16) 0.49486(9) 0.50378(12) 0.0359(5) Uani 1 1 d . . . .
H7A H 0.8416 0.5142 0.5359 0.043 Uiso 1 1 calc R . . .
C7B C 0.95830(14) 0.80162(8) 0.49974(10) 0.0266(4) Uani 1 1 d . . . .
H7B H 0.9654 0.7640 0.5056 0.032 Uiso 1 1 calc R . . .
C8A C 0.65671(14) 0.78326(8) 0.39126(10) 0.0262(4) Uani 1 1 d . . . .
C8B C 0.58017(13) 0.63539(8) 0.57587(9) 0.0229(4) Uani 1 1 d . . . .
C9A C 0.51049(13) 0.78763(8) 0.42351(10) 0.0253(4) Uani 1 1 d . . . .
C9B C 0.61221(13) 0.54220(8) 0.54127(10) 0.0241(4) Uani 1 1 d . . . .
C10A C 0.52469(14) 0.83888(8) 0.45473(10) 0.0282(4) Uani 1 1 d . . . .
H10A H 0.5785 0.8589 0.4577 0.034 Uiso 1 1 calc R . . .
C14B C 0.60878(15) 0.51178(8) 0.48357(10) 0.0296(4) Uani 1 1 d . . . .
H14B H 0.5919 0.5288 0.4415 0.036 Uiso 1 1 calc R . . .
C11A C 0.45809(16) 0.85972(9) 0.48122(11) 0.0326(5) Uani 1 1 d . . . .
H11A H 0.4673 0.8935 0.5029 0.039 Uiso 1 1 calc R . . .
C13B C 0.63018(16) 0.45680(9) 0.48861(11) 0.0322(5) Uani 1 1 d . . . .
H13B H 0.6262 0.4365 0.4500 0.039 Uiso 1 1 calc R . . .
C12A C 0.37745(15) 0.82953(9) 0.47491(12) 0.0343(5) Uani 1 1 d . . . .
C12B C 0.65751(15) 0.43236(8) 0.55143(11) 0.0293(4) Uani 1 1 d . . . .
C13A C 0.36159(15) 0.77916(9) 0.44375(11) 0.0332(5) Uani 1 1 d . . . .
H13A H 0.3069 0.7597 0.4401 0.040 Uiso 1 1 calc R . . .
C11B C 0.66010(15) 0.46103(9) 0.60909(11) 0.0309(4) Uani 1 1 d . . . .
H11B H 0.6776 0.4435 0.6509 0.037 Uiso 1 1 calc R . . .
C14A C 0.42841(14) 0.75815(9) 0.41807(10) 0.0289(4) Uani 1 1 d . . . .
H14A H 0.4189 0.7241 0.3970 0.035 Uiso 1 1 calc R . . .
C10B C 0.63659(15) 0.51596(8) 0.60434(10) 0.0295(4) Uani 1 1 d . . . .
H10B H 0.6370 0.5354 0.6428 0.035 Uiso 1 1 calc R . . .
C15A C 0.86291(14) 0.71363(8) 0.37337(10) 0.0245(4) Uani 1 1 d . . . .
C15B C 0.63338(14) 0.77643(8) 0.60565(9) 0.0241(4) Uani 1 1 d . . . .
C16A C 0.79146(14) 0.75212(8) 0.35661(10) 0.0263(4) Uani 1 1 d . . . .
C16B C 0.56721(14) 0.73456(8) 0.58981(9) 0.0236(4) Uani 1 1 d . . . .
C17A C 0.79850(15) 0.79731(9) 0.31772(11) 0.0297(4) Uani 1 1 d . . . .
H17A H 0.7505 0.8232 0.3058 0.036 Uiso 1 1 calc R . . .
C17B C 0.48549(14) 0.73889(8) 0.60750(10) 0.0244(4) Uani 1 1 d . . . .
H17B H 0.4411 0.7110 0.5961 0.029 Uiso 1 1 calc R . . .
C18A C 0.87570(15) 0.80397(8) 0.29689(10) 0.0284(4) Uani 1 1 d . . . .
C18B C 0.47004(14) 0.78459(8) 0.64192(10) 0.0246(4) Uani 1 1 d . . . .
C19A C 0.94985(14) 0.76576(8) 0.31513(10) 0.0246(4) Uani 1 1 d . . . .
C19B C 0.54034(14) 0.82506(8) 0.66217(10) 0.0241(4) Uani 1 1 d . . . .
C20A C 0.94240(14) 0.72083(8) 0.35309(9) 0.0244(4) Uani 1 1 d . . . .
H20A H 0.9906 0.6951 0.3653 0.029 Uiso 1 1 calc R . . .
C20B C 0.61984(14) 0.82130(8) 0.64328(10) 0.0241(4) Uani 1 1 d . . . .
H20B H 0.6650 0.8488 0.6556 0.029 Uiso 1 1 calc R . . .
C21A C 1.10701(14) 0.74303(8) 0.32045(10) 0.0259(4) Uani 1 1 d . . . .
H21A H 1.0901 0.7048 0.3122 0.031 Uiso 1 1 calc R . . .
H21B H 1.1335 0.7485 0.3690 0.031 Uiso 1 1 calc R . . .
C21B C 0.59840(15) 0.90604(8) 0.72711(11) 0.0291(4) Uani 1 1 d . . . .
H21C H 0.6027 0.9288 0.6901 0.035 Uiso 1 1 calc R . . .
H21D H 0.6584 0.8880 0.7475 0.035 Uiso 1 1 calc R . . .
C22A C 1.17763(14) 0.75847(8) 0.28647(10) 0.0269(4) Uani 1 1 d . . . .
H22A H 1.2291 0.7324 0.2987 0.032 Uiso 1 1 calc R . . .
H22B H 1.1483 0.7573 0.2377 0.032 Uiso 1 1 calc R . . .
C22B C 0.57368(15) 0.94060(9) 0.77935(11) 0.0320(4) Uani 1 1 d . . . .
H22C H 0.5761 0.9177 0.8179 0.038 Uiso 1 1 calc R . . .
H22D H 0.6210 0.9689 0.7952 0.038 Uiso 1 1 calc R . . .
C23A C 1.27491(15) 0.82863(9) 0.27040(11) 0.0311(4) Uani 1 1 d . . . .
H23A H 1.2408 0.8304 0.2222 0.037 Uiso 1 1 calc R . . .
H23B H 1.3254 0.8022 0.2775 0.037 Uiso 1 1 calc R . . .
C23B C 0.47376(17) 1.00685(9) 0.70519(13) 0.0386(5) Uani 1 1 d . . . .
H23C H 0.4796 0.9909 0.6641 0.046 Uiso 1 1 calc R . . .
H23D H 0.5218 1.0347 0.7213 0.046 Uiso 1 1 calc R . . .
C24A C 1.31473(16) 0.88377(9) 0.29555(12) 0.0346(5) Uani 1 1 d . . . .
H24A H 1.3533 0.8814 0.3428 0.042 Uiso 1 1 calc R . . .
H24B H 1.3537 0.8967 0.2695 0.042 Uiso 1 1 calc R . . .
C24B C 0.37798(17) 1.03114(10) 0.69177(14) 0.0426(5) Uani 1 1 d . . . .
H24C H 0.3694 1.0434 0.7337 0.051 Uiso 0.85 1 calc R P A 1
H24D H 0.3691 1.0620 0.6611 0.051 Uiso 0.85 1 calc R P A 1
H24E H 0.3855 1.0607 0.7242 0.051 Uiso 0.15 1 calc R P A 2
H24F H 0.3621 1.0482 0.6475 0.051 Uiso 0.15 1 calc R P A 2
C25A C 1.26443(18) 0.97579(10) 0.29867(14) 0.0436(6) Uani 1 1 d . . . .
H25A H 1.2767 0.9902 0.2590 0.052 Uiso 1 1 calc R . . .
H25B H 1.3215 0.9792 0.3371 0.052 Uiso 1 1 calc R . . .
C25B C 0.2195(2) 1.00393(12) 0.65405(16) 0.0553(7) Uani 1 1 d . . . .
H25C H 0.2023 1.0351 0.6238 0.066 Uiso 0.85 1 calc R P A 1
H25D H 0.2150 1.0147 0.6977 0.066 Uiso 0.85 1 calc R P A 1
H25E H 0.2248 1.0233 0.6148 0.066 Uiso 0.15 1 calc R P A 2
H25F H 0.1857 1.0283 0.6749 0.066 Uiso 0.15 1 calc R P A 2
C26A C 1.18753(18) 1.00761(10) 0.31164(12) 0.0413(5) Uani 1 1 d . . . .
H26A H 1.1823 0.9975 0.3553 0.050 Uiso 1 1 calc R . . .
H26B H 1.2015 1.0464 0.3125 0.050 Uiso 1 1 calc R . . .
C26B C 0.15362(17) 0.95777(11) 0.62603(13) 0.0432(6) Uani 1 1 d . . . .
H26C H 0.0892 0.9701 0.6160 0.052 Uiso 1 1 calc R . . .
H26D H 0.1618 0.9448 0.5843 0.052 Uiso 1 1 calc R . . .
C27A C 1.02620(19) 1.02884(9) 0.26502(14) 0.0440(6) Uani 1 1 d . . . .
H27A H 1.0352 1.0667 0.2545 0.053 Uiso 1 1 calc R . . .
H27B H 1.0236 1.0273 0.3109 0.053 Uiso 1 1 calc R . . .
C27B C 0.10386(16) 0.87184(10) 0.65596(13) 0.0387(5) Uani 1 1 d . . . .
H27C H 0.0903 0.8625 0.6085 0.046 Uiso 1 1 calc R . . .
H27D H 0.0459 0.8839 0.6626 0.046 Uiso 1 1 calc R . . .
C28A C 0.93659(19) 1.00766(10) 0.21660(13) 0.0438(6) Uani 1 1 d . . . .
H28A H 0.8860 1.0334 0.2128 0.053 Uiso 1 1 calc R . . .
H28B H 0.9430 1.0029 0.1721 0.053 Uiso 1 1 calc R . . .
C28B C 0.14156(17) 0.82255(10) 0.69933(14) 0.0420(6) Uani 1 1 d . . . .
H28C H 0.1492 0.8320 0.7460 0.050 Uiso 0.85 1 calc R P A 1
H28D H 0.0947 0.7938 0.6861 0.050 Uiso 0.85 1 calc R P A 1
H28E H 0.0959 0.7936 0.6952 0.050 Uiso 0.15 1 calc R P A 2
H28F H 0.1752 0.8309 0.7464 0.050 Uiso 0.15 1 calc R P A 2
C29A C 0.83816(17) 0.92841(10) 0.19474(13) 0.0441(6) Uani 1 1 d . . . .
H29A H 0.8565 0.9136 0.1576 0.053 Uiso 1 1 calc R . . .
H29B H 0.7864 0.9536 0.1762 0.053 Uiso 1 1 calc R . . .
C29B C 0.22303(17) 0.78390(11) 0.63029(13) 0.0291(5) Uani 0.85 1 d . P A 1
H29C H 0.2134 0.8153 0.6004 0.035 Uiso 0.85 1 calc R P A 1
H29D H 0.1702 0.7592 0.6127 0.035 Uiso 0.85 1 calc R P A 1
C29C C 0.2461(11) 0.7650(6) 0.6814(8) 0.033(3) Uani 0.15 1 d . P A 2
H29E H 0.1992 0.7365 0.6755 0.040 Uiso 0.15 1 calc R P A 2
H29F H 0.2825 0.7684 0.7290 0.040 Uiso 0.15 1 calc R P A 2
C30A C 0.80846(16) 0.88283(10) 0.23214(13) 0.0398(5) Uani 1 1 d . . . .
H30A H 0.7909 0.8975 0.2697 0.048 Uiso 1 1 calc R . . .
H30B H 0.7548 0.8635 0.2020 0.048 Uiso 1 1 calc R . . .
C30B C 0.31337(15) 0.75522(9) 0.63327(12) 0.0334(5) Uani 1 1 d . . . .
H30C H 0.3241 0.7243 0.6640 0.040 Uiso 0.85 1 calc R P A 1
H30D H 0.3098 0.7418 0.5887 0.040 Uiso 0.85 1 calc R P A 1
H30E H 0.3378 0.7182 0.6383 0.040 Uiso 0.15 1 calc R P A 2
H30F H 0.2781 0.7615 0.5859 0.040 Uiso 0.15 1 calc R P A 2
O13 O 0.96446(15) 0.61820(8) 0.69236(10) 0.0546(5) Uani 1 1 d . . . .
H13 H 0.9268 0.6261 0.6553 0.082 Uiso 1 1 calc GR . . .
C31 C 1.0113(2) 0.66625(13) 0.72428(16) 0.0619(8) Uani 1 1 d . . . .
H31A H 1.0583 0.6764 0.7043 0.093 Uiso 1 1 calc GR . . .
H31B H 1.0407 0.6594 0.7718 0.093 Uiso 1 1 calc GR . . .
H31C H 0.9665 0.6954 0.7184 0.093 Uiso 1 1 calc GR . . .
O14 O 0.37175(16) 0.64956(10) 0.28287(12) 0.0659(6) Uani 1 1 d . . . .
H14 H 0.4195 0.6423 0.3143 0.099 Uiso 1 1 calc GR . . .
C32 C 0.3943(2) 0.68467(12) 0.23768(14) 0.0510(6) Uani 1 1 d . . . .
H32A H 0.4083 0.6636 0.2033 0.076 Uiso 1 1 calc GR . . .
H32B H 0.4481 0.7063 0.2617 0.076 Uiso 1 1 calc GR . . .
H32C H 0.3419 0.7084 0.2170 0.076 Uiso 1 1 calc GR . . .
O15 O 0.61715(13) 0.95002(7) 0.56156(10) 0.0489(4) Uani 1 1 d . . . .
H15 H 0.6480 0.9217 0.5670 0.073 Uiso 1 1 calc GR . . .
C33 C 0.6336(3) 0.98126(13) 0.50963(17) 0.0696(9) Uani 1 1 d . . . .
H33A H 0.6811 1.0082 0.5293 0.104 Uiso 1 1 calc GR . . .
H33B H 0.5765 0.9992 0.4837 0.104 Uiso 1 1 calc GR . . .
H33C H 0.6545 0.9577 0.4805 0.104 Uiso 1 1 calc GR . . .
Cl1 Cl 0.58249(5) 0.63359(2) 0.37885(3) 0.04038(14) Uani 1 1 d . . . .
Cl2 Cl 0.81597(4) 0.66323(2) 0.55677(3) 0.03198(12) Uani 1 1 d . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 14 6 0.0770 -3.9972 14.0094 5.9939 -0.2607 0.8843 0.4545
8 5 -10 0.1241 7.9865 4.9846 -10.0089 -0.0805 0.2278 -0.9825
8 -6 -10 0.1437 7.9897 -6.0158 -10.0016 0.1609 -0.4203 -0.9307
4 -14 -6 0.1357 3.9972 -14.0094 -5.9939 0.2607 -0.8843 -0.4545
-6 1 -7 0.0480 -6.0035 0.9958 -7.0007 -0.9312 -0.2695 0.1205
1 -2 12 0.0631 1.0102 -1.9875 12.0045 0.8584 0.2197 0.4324
6 -1 7 0.0577 6.0035 -0.9958 7.0007 0.9312 0.2695 -0.1205
-4 -14 5 0.0864 -3.9899 -13.9928 5.0120 0.2927 -0.7914 0.5454
-7 1 -6 0.0418 -7.0022 0.9975 -6.0001 -0.9502 -0.2676 0.2301
1 16 0 0.1208 0.9949 16.0001 -0.0108 -0.2710 0.9669 -0.1440
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2B K1 O4B 169.31(5) 4_675 .
O2B K1 O7A 107.06(4) 4_675 .
O2B K1 O8A 93.64(5) 4_675 .
O2B K1 O9A 86.29(5) 4_675 .
O2B K1 O10A 91.27(5) 4_675 .
O2B K1 O11A 102.17(5) 4_675 .
O2B K1 O12A 108.46(5) 4_675 .
O2B K1 C22A 87.73(5) 4_675 .
O2B K1 C23A 74.98(5) 4_675 .
O2B K1 C29A 89.61(6) 4_675 .
O4B K1 O7A 76.08(5) . .
O4B K1 O8A 78.69(5) . .
O4B K1 O10A 85.89(5) . .
O4B K1 O11A 85.50(5) . .
O4B K1 O12A 81.82(5) . .
O4B K1 C22A 87.97(5) . .
O4B K1 C23A 95.50(5) . .
O4B K1 C29A 100.16(6) . .
O7A K1 O10A 161.67(5) . .
O7A K1 C22A 43.30(4) . .
O7A K1 C23A 83.38(5) . .
O7A K1 C29A 97.92(5) . .
O8A K1 O7A 62.10(4) . .
O8A K1 O10A 117.88(5) . .
O8A K1 O11A 164.15(5) . .
O8A K1 O12A 117.04(4) . .
O8A K1 C22A 23.37(4) . .
O8A K1 C23A 24.56(4) . .
O8A K1 C29A 159.83(5) . .
O9A K1 O4B 83.44(5) . .
O9A K1 O7A 121.36(5) . .
O9A K1 O8A 60.21(4) . .
O9A K1 O10A 58.42(5) . .
O9A K1 O11A 119.26(5) . .
O9A K1 O12A 165.24(5) . .
O9A K1 C22A 82.30(5) . .
O9A K1 C23A 44.44(5) . .
O9A K1 C29A 139.94(6) . .
O10A K1 C22A 140.68(5) . .
O10A K1 C23A 101.83(5) . .
O10A K1 C29A 81.89(6) . .
O11A K1 O7A 113.16(4) . .
O11A K1 O10A 61.32(5) . .
O11A K1 O12A 58.87(5) . .
O11A K1 C22A 156.44(5) . .
O11A K1 C23A 163.06(5) . .
O11A K1 C29A 24.32(6) . .
O12A K1 O7A 55.19(4) . .
O12A K1 O10A 119.57(5) . .
O12A K1 C22A 97.81(5) . .
O12A K1 C23A 138.05(5) . .
O12A K1 C29A 43.55(5) . .
C23A K1 C22A 40.29(5) . .
C23A K1 C29A 164.14(6) . .
C29A K1 C22A 137.37(6) . .
O1A K2 O7B 104.01(5) 4_576 .
O1A K2 O8B 73.88(5) 4_576 .
O1A K2 O9B 107.62(6) 4_576 .
O1A K2 O9C 93.0(3) 4_576 .
O1A K2 O10B 102.91(5) 4_576 .
O1A K2 O11B 101.82(6) 4_576 .
O1A K2 O11C 118.7(2) 4_576 .
O1A K2 O12B 126.08(5) 4_576 .
O1A K2 C22B 72.31(5) 4_576 .
O1A K2 C29B 125.26(6) 4_576 .
O1A K2 C29C 107.3(3) 4_576 .
O7B K2 O9B 100.54(6) . .
O7B K2 O9C 111.3(3) . .
O7B K2 O11B 118.00(5) . .
O7B K2 O11C 116.9(2) . .
O7B K2 C22B 44.09(4) . .
O7B K2 C29B 101.93(5) . .
O7B K2 C29C 102.9(3) . .
O8B K2 O7B 62.69(4) . .
O8B K2 O9B 60.06(6) . .
O8B K2 O9C 59.6(2) . .
O8B K2 O10B 117.38(5) . .
O8B K2 O11B 175.54(6) . .
O8B K2 O11C 165.6(2) . .
O8B K2 O12B 119.95(4) . .
O8B K2 C22B 23.55(5) . .
O8B K2 C29B 159.43(6) . .
O8B K2 C29C 164.9(3) . .
O9B K2 C22B 81.80(6) . .
O9B K2 C29B 113.79(7) . .
O9C K2 C22B 83.1(2) . .
O9C K2 C29C 134.4(4) . .
O10B K2 O7B 151.57(5) . .
O10B K2 O9B 62.32(6) . .
O10B K2 O9C 58.2(2) . .
O10B K2 O11B 64.36(6) . .
O10B K2 O11C 55.3(2) . .
O10B K2 O12B 111.51(5) . .
O10B K2 C22B 140.93(5) . .
O10B K2 C29B 69.01(6) . .
O10B K2 C29C 77.4(3) . .
O11B K2 O9B 123.18(7) . .
O11B K2 C22B 154.40(6) . .
O11B K2 C29B 24.33(6) . .
O11C K2 O9C 110.4(3) . .
O11C K2 C22B 160.9(2) . .
O11C K2 C29C 24.2(4) . .
O12B K2 O7B 57.66(4) . .
O12B K2 O9B 124.71(6) . .
O12B K2 O9C 140.3(3) . .
O12B K2 O11B 61.45(5) . .
O12B K2 O11C 59.8(2) . .
O12B K2 C22B 101.12(5) . .
O12B K2 C29B 44.82(5) . .
O12B K2 C29C 46.8(3) . .
C29B K2 C22B 145.88(6) . .
C29C K2 C22B 141.6(3) . .
C1A O1A K2 143.02(15) . 4_675
C8B O2B K1 168.36(14) . 4_576
N5B O4B K1 136.47(14) . .
C19A O7A K1 122.48(11) . .
C19A O7A C21A 116.62(15) . .
C21A O7A K1 114.30(10) . .
C19B O7B K2 123.86(11) . .
C19B O7B C21B 116.68(15) . .
C21B O7B K2 118.67(11) . .
C22A O8A K1 106.38(11) . .
C22A O8A C23A 110.58(15) . .
C23A O8A K1 101.96(11) . .
C22B O8B K2 107.11(11) . .
C22B O8B C23B 115.49(16) . .
C23B O8B K2 114.97(13) . .
C24A O9A K1 120.14(12) . .
C25A O9A K1 125.06(14) . .
C25A O9A C24A 114.79(18) . .
C24B O9B K2 115.99(16) . .
C25B O9B K2 112.24(17) . .
C25B O9B C24B 110.9(2) . .
C24B O9C K2 106.4(7) . .
C25B O9C K2 109.8(8) . .
C25B O9C C24B 129.3(11) . .
C26A O10A K1 109.83(13) . .
C26A O10A C27A 113.11(18) . .
C27A O10A K1 112.74(13) . .
C26B O10B K2 113.49(13) . .
C26B O10B C27B 113.30(18) . .
C27B O10B K2 117.46(13) . .
C28A O11A K1 110.16(13) . .
C29A O11A K1 102.16(13) . .
C29A O11A C28A 113.16(18) . .
C28B O11B K2 107.93(14) . .
C29B O11B K2 103.11(14) . .
C29B O11B C28B 112.0(2) . .
C28B O11C K2 99.7(5) . .
C29C O11C K2 99.3(8) . .
C29C O11C C28B 97.0(10) . .
C18A O12A K1 122.77(12) . .
C18A O12A C30A 116.14(16) . .
C30A O12A K1 118.20(12) . .
C18B O12B K2 124.98(11) . .
C18B O12B C30B 117.58(15) . .
C30B O12B K2 117.33(11) . .
C1A N1A C15A 123.89(16) . .
C1B N1B C15B 125.04(17) . .
C1A N2A C2A 127.60(18) . .
C1B N2B C2B 126.93(17) . .
C8A N3A C16A 125.56(17) . .
C8B N3B C16B 123.38(16) . .
C8A N4A C9A 128.33(17) . .
C8B N4B C9B 128.04(17) . .
O3A N5A O4A 123.7(2) . .
O3A N5A C5A 118.6(2) . .
O4A N5A C5A 117.8(2) . .
O3B N5B C5B 118.73(17) . .
O4B N5B O3B 122.98(18) . .
O4B N5B C5B 118.29(18) . .
O5B N6B C12B 118.45(19) . .
O6B N6B O5B 122.98(19) . .
O6B N6B C12B 118.52(19) . .
O5A N59 C12A 117.6(2) . .
O6A N59 O5A 123.7(2) . .
O6A N59 C12A 118.6(2) . .
O1A C1A N1A 123.55(19) . .
O1A C1A N2A 123.76(18) . .
N1A C1A N2A 112.69(17) . .
O1B C1B N1B 124.37(18) . .
O1B C1B N2B 123.50(18) . .
N1B C1B N2B 112.13(17) . .
N2A C2A C3A 124.09(19) . .
N2A C2A C7A 116.49(19) . .
C3A C2A C7A 119.41(19) . .
N2B C2B C3B 123.78(18) . .
N2B C2B C7B 116.75(18) . .
C3B C2B C7B 119.47(18) . .
C4A C3A C2A 119.9(2) . .
C4B C3B C2B 119.59(19) . .
C5A C4A C3A 119.5(2) . .
C5B C4B C3B 119.74(19) . .
C4A C5A N5A 118.9(2) . .
C6A C5A N5A 119.5(2) . .
C6A C5A C4A 121.6(2) . .
C4B C5B N5B 118.79(18) . .
C4B C5B C6B 121.80(19) . .
C6B C5B N5B 119.41(18) . .
C7A C6A C5A 119.1(2) . .
C7B C6B C5B 118.64(19) . .
C6A C7A C2A 120.5(2) . .
C6B C7B C2B 120.65(19) . .
O2A C8A N3A 124.48(18) . .
O2A C8A N4A 124.26(18) . .
N3A C8A N4A 111.26(17) . .
O2B C8B N3B 123.36(17) . .
O2B C8B N4B 124.39(18) . .
N3B C8B N4B 112.24(16) . .
N4A C9A C10A 123.73(18) . .
N4A C9A C14A 116.30(18) . .
C10A C9A C14A 119.87(19) . .
N4B C9B C14B 115.72(17) . .
N4B C9B C10B 125.03(18) . .
C14B C9B C10B 119.24(18) . .
C11A C10A C9A 119.60(19) . .
C13B C14B C9B 120.61(19) . .
C10A C11A C12A 119.1(2) . .
C12B C13B C14B 119.13(19) . .
C11A C12A N59 119.1(2) . .
C13A C12A N59 118.7(2) . .
C13A C12A C11A 122.3(2) . .
C13B C12B N6B 118.32(19) . .
C13B C12B C11B 121.60(19) . .
C11B C12B N6B 120.06(19) . .
C12A C13A C14A 118.6(2) . .
C12B C11B C10B 119.67(19) . .
C13A C14A C9A 120.5(2) . .
C11B C10B C9B 119.68(19) . .
C16A C15A N1A 118.93(17) . .
C16A C15A C20A 120.36(18) . .
C20A C15A N1A 120.63(18) . .
C16B C15B N1B 118.82(17) . .
C16B C15B C20B 119.22(18) . .
C20B C15B N1B 121.94(18) . .
C15A C16A N3A 119.22(18) . .
C15A C16A C17A 119.19(18) . .
C17A C16A N3A 121.50(18) . .
C15B C16B N3B 120.06(17) . .
C15B C16B C17B 120.25(17) . .
C17B C16B N3B 119.65(17) . .
C18A C17A C16A 120.50(19) . .
C18B C17B C16B 120.38(18) . .
O12A C18A C19A 115.20(17) . .
C17A C18A O12A 124.06(18) . .
C17A C18A C19A 120.74(18) . .
O12B C18B C17B 124.59(18) . .
O12B C18B C19B 116.27(17) . .
C17B C18B C19B 119.12(18) . .
O7A C19A C18A 116.31(17) . .
O7A C19A C20A 125.00(18) . .
C20A C19A C18A 118.69(18) . .
O7B C19B C18B 115.95(17) . .
C20B C19B O7B 123.79(17) . .
C20B C19B C18B 120.23(17) . .
C19A C20A C15A 120.50(18) . .
C19B C20B C15B 120.54(18) . .
O7A C21A C22A 108.38(16) . .
O7B C21B C22B 107.12(16) . .
O8A C22A K1 50.25(9) . .
O8A C22A C21A 110.33(16) . .
C21A C22A K1 85.72(11) . .
O8B C22B K2 49.33(9) . .
O8B C22B C21B 114.50(17) . .
C21B C22B K2 87.20(11) . .
O8A C23A K1 53.48(9) . .
O8A C23A C24A 108.96(17) . .
C24A C23A K1 86.42(12) . .
O8B C23B K2 43.60(9) . .
O8B C23B C24B 106.71(18) . .
C24B C23B K2 82.56(13) . .
O9A C24A C23A 108.30(17) . .
O9B C24B C23B 105.6(2) . .
O9C C24B C23B 125.2(6) . .
O9A C25A C26A 109.9(2) . .
O9B C25B C26B 110.0(2) . .
O9C C25B C26B 128.2(7) . .
O10A C26A C25A 109.25(19) . .
O10B C26B K2 44.83(10) . .
O10B C26B C25B 109.3(2) . .
C25B C26B K2 79.54(14) . .
O10A C27A C28A 109.2(2) . .
O10B C27B C28B 109.13(19) . .
O11A C28A C27A 108.20(19) . .
O11B C28B K2 48.82(11) . .
O11B C28B C27B 116.3(2) . .
O11C C28B K2 53.5(4) . .
C27B C28B K2 83.06(13) . .
C27B C28B O11C 85.7(5) . .
O11A C29A K1 53.52(10) . .
O11A C29A C30A 108.1(2) . .
C30A C29A K1 89.37(13) . .
O11B C29B K2 52.56(12) . .
O11B C29B C30B 108.7(2) . .
C30B C29B K2 87.51(13) . .
O11C C29C K2 56.5(7) . .
O11C C29C C30B 97.8(10) . .
C30B C29C K2 85.9(5) . .
O12A C30A C29A 107.33(18) . .
O12B C30B C29B 107.64(17) . .
O12B C30B C29C 105.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O2B 2.6500(14) 4_675
K1 O4B 2.7358(16) .
K1 O7A 2.8185(14) .
K1 O8A 2.7607(15) .
K1 O9A 2.6623(16) .
K1 O10A 2.8378(16) .
K1 O11A 2.7933(16) .
K1 O12A 2.8042(15) .
K1 C22A 3.445(2) .
K1 C23A 3.361(2) .
K1 C29A 3.396(2) .
K2 O1A 2.6145(17) 4_576
K2 O7B 2.7277(14) .
K2 O8B 2.6882(15) .
K2 O9B 2.786(2) .
K2 O9C 2.992(13) .
K2 O10B 2.7087(17) .
K2 O11B 2.7332(19) .
K2 O11C 2.817(11) .
K2 O12B 2.7164(14) .
K2 C22B 3.387(2) .
K2 C29B 3.353(3) .
K2 C29C 3.335(14) .
O1A K2 2.6145(17) 4_675
O1A C1A 1.225(3) .
O1B C1B 1.221(2) .
O2A C8A 1.220(3) .
O2B K1 2.6500(14) 4_576
O2B C8B 1.223(2) .
O3A N5A 1.221(3) .
O3B N5B 1.231(2) .
O4A N5A 1.236(3) .
O4B N5B 1.226(2) .
O5A N59 1.233(3) .
O5B N6B 1.228(3) .
O6A N59 1.224(4) .
O6B N6B 1.224(3) .
O7A C19A 1.373(2) .
O7A C21A 1.438(2) .
O7B C19B 1.380(2) .
O7B C21B 1.437(2) .
O8A C22A 1.424(2) .
O8A C23A 1.428(2) .
O8B C22B 1.416(3) .
O8B C23B 1.424(3) .
O9A C24A 1.422(3) .
O9A C25A 1.403(3) .
O9B C24B 1.441(3) .
O9B C25B 1.412(4) .
O9C C24B 1.418(12) .
O9C C25B 1.179(11) .
O10A C26A 1.410(3) .
O10A C27A 1.418(3) .
O10B C26B 1.420(3) .
O10B C27B 1.428(3) .
O11A C28A 1.432(3) .
O11A C29A 1.431(3) .
O11B C28B 1.433(3) .
O11B C29B 1.418(3) .
O11C C28B 1.579(11) .
O11C C29C 1.39(2) .
O12A C18A 1.379(2) .
O12A C30A 1.428(3) .
O12B C18B 1.371(2) .
O12B C30B 1.447(2) .
N1A C1A 1.360(3) .
N1A C15A 1.421(2) .
N1B C1B 1.367(3) .
N1B C15B 1.411(3) .
N2A C1A 1.375(3) .
N2A C2A 1.395(3) .
N2B C1B 1.380(3) .
N2B C2B 1.397(3) .
N3A C8A 1.372(3) .
N3A C16A 1.413(3) .
N3B C8B 1.366(2) .
N3B C16B 1.424(2) .
N4A C8A 1.381(3) .
N4A C9A 1.392(3) .
N4B C8B 1.373(2) .
N4B C9B 1.388(2) .
N5A C5A 1.466(3) .
N5B C5B 1.458(3) .
N6B C12B 1.461(3) .
N59 C12A 1.462(3) .
C2A C3A 1.400(3) .
C2A C7A 1.401(3) .
C2B C3B 1.401(3) .
C2B C7B 1.402(3) .
C3A C4A 1.384(3) .
C3B C4B 1.382(3) .
C4A C5A 1.383(3) .
C4B C5B 1.379(3) .
C5A C6A 1.381(4) .
C5B C6B 1.385(3) .
C6A C7A 1.380(3) .
C6B C7B 1.379(3) .
C9A C10A 1.396(3) .
C9A C14A 1.400(3) .
C9B C14B 1.400(3) .
C9B C10B 1.401(3) .
C10A C11A 1.385(3) .
C14B C13B 1.378(3) .
C11A C12A 1.387(3) .
C13B C12B 1.376(3) .
C12A C13A 1.376(3) .
C12B C11B 1.380(3) .
C13A C14A 1.379(3) .
C11B C10B 1.383(3) .
C15A C16A 1.384(3) .
C15A C20A 1.399(3) .
C15B C16B 1.390(3) .
C15B C20B 1.400(3) .
C16A C17A 1.394(3) .
C16B C17B 1.394(3) .
C17A C18A 1.372(3) .
C17B C18B 1.386(3) .
C18A C19A 1.408(3) .
C18B C19B 1.408(3) .
C19A C20A 1.379(3) .
C19B C20B 1.375(3) .
C21A C22A 1.500(3) .
C21B C22B 1.515(3) .
C23A C24A 1.499(3) .
C23B C24B 1.497(3) .
C25A C26A 1.487(4) .
C25B C26B 1.490(4) .
C27A C28A 1.491(4) .
C27B C28B 1.503(4) .
C29A C30A 1.507(3) .
C29B C30B 1.510(3) .
C29C C30B 1.655(16) .
O13 C31 1.419(4) .
O14 C32 1.393(3) .
O15 C33 1.409(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
K1 O2B C8B N3B -36.8(8) 4_576
K1 O2B C8B N4B 144.5(6) 4_576
K1 O4B N5B O3B -71.3(3) .
K1 O4B N5B C5B 108.2(2) .
K1 O7A C19A C18A 20.7(2) .
K1 O7A C19A C20A -159.08(15) .
K1 O7A C21A C22A -32.23(18) .
K1 O8A C22A C21A -65.70(16) .
K1 O8A C23A C24A 70.33(17) .
K1 O9A C24A C23A 9.6(2) .
K1 O9A C25A C26A 18.9(3) .
K1 O10A C26A C25A 58.2(2) .
K1 O10A C27A C28A -44.6(2) .
K1 O11A C28A C27A -58.4(2) .
K1 O11A C29A C30A 75.17(19) .
K1 O12A C18A C17A 155.72(17) .
K1 O12A C18A C19A -25.4(2) .
K1 O12A C30A C29A 14.0(3) .
K1 C23A C24A O9A -6.59(15) .
K1 C29A C30A O12A -10.12(19) .
K2 O1A C1A N1A -47.5(3) 4_675
K2 O1A C1A N2A 132.6(2) 4_675
K2 O7B C19B C18B -13.9(2) .
K2 O7B C19B C20B 168.08(14) .
K2 O7B C21B C22B 19.4(2) .
K2 O8B C22B C21B 62.47(19) .
K2 O8B C23B C24B 59.2(2) .
K2 O9B C24B O9C -88.0(9) .
K2 O9B C24B C23B 43.3(2) .
K2 O9B C25B O9C 82.6(10) .
K2 O9B C25B C26B -45.6(3) .
K2 O9C C24B O9B 60.7(8) .
K2 O9C C24B C23B -1.7(11) .
K2 O9C C25B O9B -65.3(9) .
K2 O9C C25B C26B 4.7(14) .
K2 O10B C26B C25B -51.3(2) .
K2 O10B C27B C28B 30.2(2) .
K2 O11B C28B O11C 82.8(7) .
K2 O11B C28B C27B 52.3(2) .
K2 O11B C29B C30B 71.5(2) .
K2 O11C C28B O11B -68.3(6) .
K2 O11C C28B C27B 84.5(3) .
K2 O11C C29C C30B -79.8(8) .
K2 O12B C18B C17B -178.16(14) .
K2 O12B C18B C19B 0.3(2) .
K2 O12B C30B C29B 18.5(2) .
K2 O12B C30B C29C -24.0(6) .
K2 C23B C24B O9B -29.33(17) .
K2 C23B C24B O9C 1.4(9) .
K2 C29B C30B O12B -13.20(16) .
K2 C29B C30B C29C 79.9(8) .
K2 C29C C30B O12B 17.1(4) .
K2 C29C C30B C29B -82.3(6) .
O3A N5A C5A C4A -4.8(3) .
O3A N5A C5A C6A 175.5(2) .
O3B N5B C5B C4B 17.8(3) .
O3B N5B C5B C6B -162.3(2) .
O4A N5A C5A C4A 176.0(2) .
O4A N5A C5A C6A -3.7(3) .
O4B N5B C5B C4B -161.7(2) .
O4B N5B C5B C6B 18.2(3) .
O5A N59 C12A C11A 175.0(2) .
O5A N59 C12A C13A -6.2(3) .
O5B N6B C12B C13B -14.9(3) .
O5B N6B C12B C11B 166.7(2) .
O6A N59 C12A C11A -6.4(4) .
O6A N59 C12A C13A 172.4(2) .
O6B N6B C12B C13B 162.5(2) .
O6B N6B C12B C11B -15.9(3) .
O7A C19A C20A C15A 179.33(17) .
O7A C21A C22A K1 23.50(13) .
O7A C21A C22A O8A 68.1(2) .
O7B C19B C20B C15B 175.86(17) .
O7B C21B C22B K2 -13.58(14) .
O7B C21B C22B O8B -55.9(2) .
O8A C23A C24A O9A -55.9(2) .
O8B C23B C24B O9B -66.0(2) .
O8B C23B C24B O9C -35.3(9) .
O9A C25A C26A O10A -51.6(3) .
O9B C25B C26B K2 32.1(2) .
O9B C25B C26B O10B 66.1(3) .
O9C C25B C26B K2 -3.8(12) .
O9C C25B C26B O10B 30.2(12) .
O10A C27A C28A O11A 71.1(2) .
O10B C27B C28B K2 -20.63(15) .
O10B C27B C28B O11B -57.5(3) .
O10B C27B C28B O11C -74.3(4) .
O11A C29A C30A O12A -61.1(3) .
O11B C29B C30B O12B -62.1(3) .
O11B C29B C30B C29C 31.0(8) .
O11C C29C C30B O12B 72.5(9) .
O11C C29C C30B C29B -27.0(6) .
O12A C18A C19A O7A 2.8(3) .
O12A C18A C19A C20A -177.45(18) .
O12B C18B C19B O7B 8.5(3) .
O12B C18B C19B C20B -173.44(17) .
N1A C15A C16A N3A -4.7(3) .
N1A C15A C16A C17A 178.59(18) .
N1A C15A C20A C19A -177.98(18) .
N1B C15B C16B N3B -0.1(3) .
N1B C15B C16B C17B -178.00(17) .
N1B C15B C20B C19B 179.60(17) .
N2A C2A C3A C4A 179.9(2) .
N2A C2A C7A C6A -179.8(2) .
N2B C2B C3B C4B -178.66(19) .
N2B C2B C7B C6B 176.69(18) .
N3A C16A C17A C18A -177.30(19) .
N3B C16B C17B C18B -178.86(17) .
N4A C9A C10A C11A -175.03(19) .
N4A C9A C14A C13A 176.04(18) .
N4B C9B C14B C13B 178.21(19) .
N4B C9B C10B C11B -176.60(19) .
N5A C5A C6A C7A -179.1(2) .
N5B C5B C6B C7B -179.26(18) .
N6B C12B C11B C10B 177.1(2) .
N59 C12A C13A C14A -178.7(2) .
C1A N1A C15A C16A 134.7(2) .
C1A N1A C15A C20A -48.4(3) .
C1A N2A C2A C3A 2.0(3) .
C1A N2A C2A C7A -179.0(2) .
C1B N1B C15B C16B 150.73(19) .
C1B N1B C15B C20B -31.4(3) .
C1B N2B C2B C3B 7.4(3) .
C1B N2B C2B C7B -172.84(19) .
C2A N2A C1A O1A -0.8(3) .
C2A N2A C1A N1A 179.25(19) .
C2A C3A C4A C5A -0.1(3) .
C2B N2B C1B O1B -10.7(3) .
C2B N2B C1B N1B 169.86(18) .
C2B C3B C4B C5B 1.4(3) .
C3A C2A C7A C6A -0.7(3) .
C3A C4A C5A N5A 179.3(2) .
C3A C4A C5A C6A -1.0(3) .
C3B C2B C7B C6B -3.5(3) .
C3B C4B C5B N5B 177.32(19) .
C3B C4B C5B C6B -2.6(3) .
C4A C5A C6A C7A 1.2(3) .
C4B C5B C6B C7B 0.6(3) .
C5A C6A C7A C2A -0.4(3) .
C5B C6B C7B C2B 2.4(3) .
C7A C2A C3A C4A 0.9(3) .
C7B C2B C3B C4B 1.6(3) .
C8A N3A C16A C15A 149.5(2) .
C8A N3A C16A C17A -33.9(3) .
C8A N4A C9A C10A -12.7(3) .
C8A N4A C9A C14A 171.00(19) .
C8B N3B C16B C15B 125.5(2) .
C8B N3B C16B C17B -56.6(3) .
C8B N4B C9B C14B 172.30(19) .
C8B N4B C9B C10B -8.8(3) .
C9A N4A C8A O2A -9.0(3) .
C9A N4A C8A N3A 171.41(19) .
C9A C10A C11A C12A -1.3(3) .
C9B N4B C8B O2B -14.5(3) .
C9B N4B C8B N3B 166.73(18) .
C9B C14B C13B C12B -1.7(3) .
C10A C9A C14A C13A -0.4(3) .
C10A C11A C12A N59 179.4(2) .
C10A C11A C12A C13A 0.7(3) .
C14B C9B C10B C11B 2.3(3) .
C14B C13B C12B N6B -175.6(2) .
C14B C13B C12B C11B 2.8(3) .
C11A C12A C13A C14A 0.1(3) .
C13B C12B C11B C10B -1.3(3) .
C12A C13A C14A C9A -0.2(3) .
C12B C11B C10B C9B -1.3(3) .
C14A C9A C10A C11A 1.2(3) .
C10B C9B C14B C13B -0.8(3) .
C15A N1A C1A O1A -0.5(3) .
C15A N1A C1A N2A 179.38(18) .
C15A C16A C17A C18A -0.7(3) .
C15B N1B C1B O1B 1.4(3) .
C15B N1B C1B N2B -179.22(17) .
C15B C16B C17B C18B -1.0(3) .
C16A N3A C8A O2A -7.4(3) .
C16A N3A C8A N4A 172.12(18) .
C16A C15A C20A C19A -1.2(3) .
C16A C17A C18A O12A 177.9(2) .
C16A C17A C18A C19A -0.9(3) .
C16B N3B C8B O2B -1.0(3) .
C16B N3B C8B N4B 177.81(17) .
C16B C15B C20B C19B -2.5(3) .
C16B C17B C18B O12B 174.84(18) .
C16B C17B C18B C19B -3.6(3) .
C17A C18A C19A O7A -178.30(19) .
C17A C18A C19A C20A 1.5(3) .
C17B C18B C19B O7B -172.97(17) .
C17B C18B C19B C20B 5.1(3) .
C18A O12A C30A C29A 175.3(2) .
C18A C19A C20A C15A -0.4(3) .
C18B O12B C30B C29B -157.92(18) .
C18B O12B C30B C29C 159.6(6) .
C18B C19B C20B C15B -2.1(3) .
C19A O7A C21A C22A 175.50(16) .
C19B O7B C21B C22B -170.38(16) .
C20A C15A C16A N3A 178.43(18) .
C20A C15A C16A C17A 1.8(3) .
C20B C15B C16B N3B -178.09(17) .
C20B C15B C16B C17B 4.0(3) .
C21A O7A C19A C18A 170.49(17) .
C21A O7A C19A C20A -9.3(3) .
C21B O7B C19B C18B 176.43(17) .
C21B O7B C19B C20B -1.6(3) .
C22A O8A C23A K1 112.79(14) .
C22A O8A C23A C24A -176.87(17) .
C22B O8B C23B K2 125.56(18) .
C22B O8B C23B C24B -175.19(18) .
C23A O8A C22A K1 -109.94(15) .
C23A O8A C22A C21A -175.64(16) .
C23B O8B C22B K2 -129.50(18) .
C23B O8B C22B C21B -67.0(2) .
C24A O9A C25A C26A -162.1(2) .
C24B O9B C25B O9C -48.9(10) .
C24B O9B C25B C26B -177.1(2) .
C24B O9C C25B O9B 67.8(17) .
C24B O9C C25B C26B 137.8(11) .
C25A O9A C24A C23A -169.44(19) .
C25B O9B C24B O9C 41.5(9) .
C25B O9B C24B C23B 172.8(2) .
C25B O9C C24B O9B -73.6(18) .
C25B O9C C24B C23B -135.9(14) .
C26A O10A C27A C28A -169.91(18) .
C26B O10B C27B C28B 165.66(19) .
C27A O10A C26A C25A -174.86(19) .
C27B O10B C26B K2 -137.3(2) .
C27B O10B C26B C25B 171.5(2) .
C28A O11A C29A K1 118.40(18) .
C28A O11A C29A C30A -166.44(19) .
C28B O11B C29B K2 115.8(2) .
C28B O11B C29B C30B -172.75(19) .
C28B O11C C29C K2 -101.1(7) .
C28B O11C C29C C30B 179.0(6) .
C29A O11A C28A C27A -172.1(2) .
C29B O11B C28B K2 -112.8(2) .
C29B O11B C28B O11C -30.0(7) .
C29B O11B C28B C27B -60.5(3) .
C29C O11C C28B K2 100.8(10) .
C29C O11C C28B O11B 32.5(7) .
C29C O11C C28B C27B -174.7(9) .
C30A O12A C18A C17A -4.7(3) .
C30A O12A C18A C19A 174.2(2) .
C30B O12B C18B C17B -2.1(3) .
C30B O12B C18B C19B 176.43(18) .
